Information card for entry 2242223

Structure parameters

• Chemical name: 4-Benzylcarbamoyl-1-methylpyridin-1-ium iodide
• Formula: C14 H15 I N2 O
• Calculated formula: C14 H15 I N2 O
• SMILES: c1(ccccc1)CNC(=O)c1cc[n+](cc1)C.[I-]
• Title of publication: Crystal structure of 4-benzylcarbamoyl-1-methylpyridin-1-ium iodide: an efficient multimodal antiviral drug
• Authors of publication: Drebushchak, T. N.; Kryukov, Yu.A.; Rogova, A. I.; Boldyreva, E. V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 967 - 970
• a: 9.2867 ± 0.0002 Å
• b: 10.8741 ± 0.0002 Å
• c: 14.3038 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1444.46 ± 0.05 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.0534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes